Synthesis and Characterization for New Nanometer Cu(II) Complexes, Conformational Study and Molecular Docking Approach Compatible with Promising in Vitro Screening

Al‐nami, Samar Y.; Aljuhani, Enas; Althagafi, Ismail; Abumelha, Hana M.; Bawazeer, Tahani M.; Al-Solimy, Amerah M.; Al-Ahmed, Zehba A.; Al‐Zahrani, Fatimah A. M.; El‐Metwaly, Nashwa M.

doi:10.1007/s13369-020-04814-x

Cited by 32 publications

(11 citation statements)

References 47 publications

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“…Suitable nucleophilicity was noticed with N(19)H 2 and N(18)H groups, which sufficient for their interaction with positive centers as metal ions. [ 57 ]…”

Section: Resultsmentioning

confidence: 99%

Rapidly, highly yielded and green synthesis of dihydrotetrazolo[1,5‐a]pyrimidine derivatives in aqueous media using recoverable Pd (II) thiazole catalyst accelerated by ultrasonic: Computational studies

El‐Remaily

Soliman

Khalifa

et al. 2021

Applied Organom Chemis

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Here, we synthesized new thiazole complexes from Cu (II), Fe (III), and Pd (II) ions. Such complexes were characterized to present their chemical formulae, firstly. The octahedral geometry was suggested for the investigated complexes except Pd (II) complex (ARPTPd), which has a square‐planer arrangement. ARPTPd was planned to be used as a catalyst for synthesis of dihydrotetrazolo[1,5‐a]pyrimidine derivatives at mild conditions. The catalytic activity of ARPTPd complex in four‐components reaction approach was deliberately monitored till it reaches the most favorable conditions. The advantages of suggested catalyst were basically summarized by using green solvent (H2O), lower reaction time, and high products yields. Also, the superiority of ARPTPd complex and ultrasonic irradiation towards synthesis of dihydrotetrazolo[1,5‐a]pyrimidine derivatives was revealed compared with other Lewis acids, basic, and ionic liquid catalysts. Furthermore, the mildness of conversion and compatibility with different functional groups makes it attractive. In addition, in consecration, computational aspects were often taken according to their effect on the declaration or discrimination of variable functional characteristics. Crystal packing systems of complexes were configured to extract important surface properties. DFT study was also applied to explain the causes behind the superiorly of ARPTPd complex. Also, the optimization process for intermediates was executed to support the suggested mechanism. Finally, this simple, economical, and green catalytic procedure may be applied to the industry in future.

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“…Suitable nucleophilicity was noticed with N(19)H 2 and N(18)H groups, which sufficient for their interaction with positive centers as metal ions. [ 57 ]…”

Section: Resultsmentioning

confidence: 99%

Rapidly, highly yielded and green synthesis of dihydrotetrazolo[1,5‐a]pyrimidine derivatives in aqueous media using recoverable Pd (II) thiazole catalyst accelerated by ultrasonic: Computational studies

El‐Remaily

Soliman

Khalifa

et al. 2021

Applied Organom Chemis

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“…Red, blue, and green colors were the indicators used for discrimination between the three features, respectively. The nucleophilic property of N19 and N20 was clearly noticed and mainly improved in the complexes due to M → L charge transfer. , …”

Section: Resultsmentioning

confidence: 99%

“…The nucleophilic property of N19 and N20 was clearly noticed and mainly improved in the complexes due to M → L charge transfer. 44,45 (2) The unsaturated valence shell of the central atom in a complex (16 e −1 ) reflects its instability and reactivity toward acquiring electrons to reach saturation (18 e −1 ), which may be attributed to the extra-coordinate bond.…”

Section: Effect Of Various Lewis Acid Catalysts Recently Pd(ii) Compl...mentioning

confidence: 99%

Development of New Thiazole Complexes as Powerful Catalysts for Synthesis of Pyrazole-4-Carbonitrile Derivatives under Ultrasonic Irradiation Condition Supported by DFT Studies

et al. 2021

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In this study, we are interested in preparing Fe(III), Pd(II), and Cu(II) complexes from new thiazole derivatives. All syntheses were elaborately elucidated to estimate their molecular and structural formulae, which agreed with those of mononuclear complexes. The square-planer geometry of Pd(II) complex (MATYPd) was the starting point for its use as a heterocatalyst in preparing pyrazole-4-carbonitrile derivatives 4a–o using ultrasonic irradiation through a facile one-pot reaction. The simple operation, short-time reaction (20 min), and high efficiency (97%) were the special advantages of this protocol. Furthermore, this green synthesis strategy was advanced by examination of the reusability of the catalyst in four consecutive cycles without significant loss of catalytic activity. The new synthesis strategy presented remarkable advantages in terms of safety, simplicity, stability, mild conditions, short reaction time, excellent yields, and use of a H2O solvent. This catalytic protocol was confirmed by the density functional theory (DFT) study, which reflected the specific characteristics of such a complex. Logical mechanisms have been suggested for the successfully exerted essential physical parameters that confirmed the superiority of the Pd(II) complex in the catalytic role. Optical band gap, electrophilicity, and electronegativity features, which are essential parameters for the catalytic behavior of the Pd(II) complex, are based mainly on the unsaturated valence shell of Pd(II).

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“…Each protein was uploaded into the software as a PDB file. In addition, using the MMFF‐force field [ 46 ] could remove the solvent molecules after the receptors were detected, and then the hydrogen atoms were inserted over the receptors. [ 46 ] As a result, the unwanted helix was excluded, the receptor types were linked, the potential energy was fixed, and the receptors and dummies were explored.…”

Section: Methodsmentioning

confidence: 99%

Two ionic oxo‐vanadate and dioxo‐molybdate complexes of dinitro‐aroylhydrazone derivative: Effective catalysts for epoxidation reactions, biological activity, ctDNA binding, density functional theory, andin silicoinvestigations

Adam

Shaaban

El‐Metwaly

2022

Applied Organom Chemis

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To meet the ecological demand for synthesis of ecofriendly metalated organic compounds, two new green dinitro‐aroylhydrazone derivatives (HLZNa) were used for the synthesis of vanadate(IV) and cis‐molybdate(VI) complexes (VOLZNa and MoO2LZNa). The N,O‐bidentate ligand and its M‐pincer chelates were characterized using various spectroscopic tools. Infrared spectra exhibited a high shift of the CH=N band with the disappearance of the O–H band of HLZNa after its coordination with V4+ and Mo6+ in VOLZNa and MoO2LZNa, respectively. 1H NMR spectra supported this observation for HLZNa compared with that of MoO2LZNa for the spectral signal of CH=N and O–H groups. In the UV–Vis. spectra, VOLZNa showed an additional spectral band at 741 nm for the d → d transition, which accomplished such complexation. Catalytically, VOLZNa exhibited slightly more catalytic action, with 92% yield after 2 h, compared with the MoO2LZNa catalyst (4 h with 92% yield) in the oxygenation of 1,2‐cyclooctene, that is, the epoxidation, at 90 °C. A strong reversible electrochemical behavior of VOLZNa (V4+/V5+redox couple) enhanced the catalytic action of VOLZNa over MoO2LZNa, which is supported by spectroscopic analysis. The biological behavior of HLZNa, VOLZNa, and MoO2LZNa was examined through their binding ability to ctDNA via UV–Vis. spectroscopy and hydrodynamic measurements. Spectroscopically, the derived binding constant of VOLZNa and MoO2LZNa (Kb = 4.45 and 5.01 × 108 mol−1 dm3, respectively) was higher than that of the free ligand (HLZNa, 2.88 × 108 mol−1 dm3), which is attributed to their reactivity toward ctDNA. Also, the Gibbs free energy values ( ∆Gb≠) for such an interaction illustrated their high potential against ctDNA over their ligand (−31.14, −32.22, and −32.52 kJ/mol for HLZNa, VOLZNa, and MoO2LZNa, respectively). The metal ions (V4+ and Mo6+) in VOLZNa and MoO2LZNa, respectively, improved their antioxidant, antimicrobial, and antitumor activities over the free ligand. The structures of the current compounds were further elucidated using the DFT/B3LYP method, which confirmed the mode of bonding depending on the distribution of the coordinating functional groups. Some physical parameters were estimated to evaluate the probability of these compounds' reactivity biologically and catalytically. The catalytic role of the MoO2LZNa complex was confirmed computationally. The in vitro obtains regarding the antimicrobial activity of the M‐chelates were tested using in silico approaches. The outcomes reflected the high conformity of VOLZNa as an effective antimicrobial reagent.

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Synthesis and Characterization for New Nanometer Cu(II) Complexes, Conformational Study and Molecular Docking Approach Compatible with Promising in Vitro Screening

Cited by 32 publications

References 47 publications

Rapidly, highly yielded and green synthesis of dihydrotetrazolo[1,5‐a]pyrimidine derivatives in aqueous media using recoverable Pd (II) thiazole catalyst accelerated by ultrasonic: Computational studies

Rapidly, highly yielded and green synthesis of dihydrotetrazolo[1,5‐a]pyrimidine derivatives in aqueous media using recoverable Pd (II) thiazole catalyst accelerated by ultrasonic: Computational studies

Development of New Thiazole Complexes as Powerful Catalysts for Synthesis of Pyrazole-4-Carbonitrile Derivatives under Ultrasonic Irradiation Condition Supported by DFT Studies

Two ionic oxo‐vanadate and dioxo‐molybdate complexes of dinitro‐aroylhydrazone derivative: Effective catalysts for epoxidation reactions, biological activity, ctDNA binding, density functional theory, andin silicoinvestigations

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